methyl 2-[[[4-[2-[4-(dimethoxymethyl)phenyl]ethynyl]benzoyl]amino]methyl]-3-(methylamino)-3-oxopropanoate

C24H26N2O6 — CID 142766683

IUPACmethyl 2-[[[4-[2-[4-(dimethoxymethyl)phenyl]ethynyl]benzoyl]amino]methyl]-3-(methylamino)-3-oxopropanoate
SMILESCNC(=O)C(CNC(=O)c1ccc(C#Cc2ccc(C(OC)OC)cc2)cc1)C(=O)OC
InChIInChI=1S/C24H26N2O6/c1-25-22(28)20(23(29)30-2)15-26-21(27)18-11-7-16(8-12-18)5-6-17-9-13-19(14-10-17)24(31-3)32-4/h7-14,20,24H,15H2,1-4H3,(H,25,28)(H,26,27)
InChIKeyNNXFCBHSALERBW-UHFFFAOYSA-N
MW438.48 g/mol
LogP1.64
Rot. Bonds8

About methyl 2-[[[4-[2-[4-(dimethoxymethyl)phenyl]ethynyl]benzoyl]amino]methyl]-3-(methylamino)-3-oxopropanoate

methyl 2-[[[4-[2-[4-(dimethoxymethyl)phenyl]ethynyl]benzoyl]amino]methyl]-3-(methylamino)-3-oxopropanoate (PubChem CID 142766683) has the molecular formula C24H26N2O6 and a molecular weight of 438.48 g/mol. Its IUPAC name is methyl 2-[[[4-[2-[4-(dimethoxymethyl)phenyl]ethynyl]benzoyl]amino]methyl]-3-(methylamino)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 2-[[[4-[2-[4-(dimethoxymethyl)phenyl]ethynyl]benzoyl]amino]methyl]-3-(methylamino)-3-oxopropanoate
PubChem CID142766683
Molecular FormulaC24H26N2O6
Molecular Weight438.48 g/mol
Exact Mass438.18
IUPAC Namemethyl 2-[[[4-[2-[4-(dimethoxymethyl)phenyl]ethynyl]benzoyl]amino]methyl]-3-(methylamino)-3-oxopropanoate
SMILESCNC(=O)C(CNC(=O)c1ccc(C#Cc2ccc(C(OC)OC)cc2)cc1)C(=O)OC
InChIInChI=1S/C24H26N2O6/c1-25-22(28)20(23(29)30-2)15-26-21(27)18-11-7-16(8-12-18)5-6-17-9-13-19(14-10-17)24(31-3)32-4/h7-14,20,24H,15H2,1-4H3,(H,25,28)(H,26,27)
InChIKeyNNXFCBHSALERBW-UHFFFAOYSA-N
XLogP1.64
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 2-[[[4-[2-[4-(dimethoxymethyl)phenyl]ethynyl]benzoyl]amino]methyl]-3-(methylamino)-3-oxopropanoate with MolForge

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Related Compounds

methyl 2-[[[4-[(E)-4-(4-formylphenyl)but-3-en-1-ynyl]benzoyl]amino]methyl]-3-(methylamino)-3-oxopropanoate
CID 142766686
methyl 2-[[4-[2-[4-(dimethoxymethyl)phenyl]ethynyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate
CID 86679263
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-4-(2-phenylethynyl)benzamide
CID 43044722
methyl 2-hydroxy-3-[(4-propan-2-ylbenzoyl)amino]propanoate
CID 103879142
methyl 2-[[4-[2-(4-carbamoylphenyl)ethynyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate
CID 71273065
N-[(2S)-2-amino-3-methylbutyl]-4-cyanobenzamide;hydrochloride
CID 69484483
N-[(2S)-2-amino-3-(hydroxyamino)-3-oxopropyl]-4-(2-phenylethynyl)benzamide;methane
CID 158061303
methyl (2R)-2-phenyl-2-[[4-(2-phenylethynyl)benzoyl]amino]acetate
CID 71580592
methyl (2S)-2-[[4-[2-(4-aminophenyl)ethynyl]benzoyl]amino]butanoate
CID 89042744
N-hydroxy-2-[[4-(4-hydroxy-3-methoxybut-1-ynyl)benzoyl]amino]-N'-methylpropanediamide
CID 130207676
4-acetamido-N-(2,2-dimethoxyethyl)benzamide
CID 110463963
N-(2-aminopropyl)-4-cyanobenzamide
CID 63732512

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[4-[2-[4-(dimethoxymethyl)phenyl]ethynyl]benzoyl]amino]methyl]-3-(methylamino)-3-oxopropanoate?
The IUPAC name of methyl 2-[[[4-[2-[4-(dimethoxymethyl)phenyl]ethynyl]benzoyl]amino]methyl]-3-(methylamino)-3-oxopropanoate (CID 142766683) is methyl 2-[[[4-[2-[4-(dimethoxymethyl)phenyl]ethynyl]benzoyl]amino]methyl]-3-(methylamino)-3-oxopropanoate.
What is the SMILES notation for methyl 2-[[[4-[2-[4-(dimethoxymethyl)phenyl]ethynyl]benzoyl]amino]methyl]-3-(methylamino)-3-oxopropanoate?
The canonical SMILES for methyl 2-[[[4-[2-[4-(dimethoxymethyl)phenyl]ethynyl]benzoyl]amino]methyl]-3-(methylamino)-3-oxopropanoate is CNC(=O)C(CNC(=O)c1ccc(C#Cc2ccc(C(OC)OC)cc2)cc1)C(=O)OC.
What is the InChIKey of methyl 2-[[[4-[2-[4-(dimethoxymethyl)phenyl]ethynyl]benzoyl]amino]methyl]-3-(methylamino)-3-oxopropanoate?
The InChIKey is NNXFCBHSALERBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O6/c1-25-22(28)20(23(29)30-2)15-26-21(27)18-11-7-16(8-12-18)5-6-17-9-13-19(14-10-17)24(31-3)32-4/h7-14,20,24H,15H2,1-4H3,(H,25,28)(H,26,27).
What are the key properties of methyl 2-[[[4-[2-[4-(dimethoxymethyl)phenyl]ethynyl]benzoyl]amino]methyl]-3-(methylamino)-3-oxopropanoate?
methyl 2-[[[4-[2-[4-(dimethoxymethyl)phenyl]ethynyl]benzoyl]amino]methyl]-3-(methylamino)-3-oxopropanoate has a molecular weight of 438.48 g/mol, XLogP of 1.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[4-[2-[4-(dimethoxymethyl)phenyl]ethynyl]benzoyl]amino]methyl]-3-(methylamino)-3-oxopropanoate is sourced from PubChem (CID 142766683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).